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      Hydrogen-induced sp2-sp3 rehybridization in epitaxial silicene

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      Author(s)
      Solonenko, D.
      Dzhagan, V.
      Cahangirov, S.
      Bacaksiz, C.
      Sahin, H.
      Zahn, D. R. T.
      Vogt, P.
      Date
      2017
      Source Title
      Physical Review B
      Print ISSN
      2469-9950
      Publisher
      American Physical Society
      Volume
      96
      Issue
      23
      Pages
      235423-1 - 235423-6
      Language
      English
      Type
      Article
      Item Usage Stats
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      Abstract
      We report on the hydrogenation of (3×3)/(4×4) silicene epitaxially grown on Ag(111) studied by in situ Raman spectroscopy and state-of-the-art ab initio calculations. Our results demonstrate that hydrogenation of (3×3)/(4×4) silicene leads to the formation of two different atomic structures which exhibit distinct spectral vibrational modes. Raman selection rules clearly show that the Si atoms undergo a rehybridization in both cases from a mixed sp2-sp3 to a dominating sp3 state increasing the distance between the two silicene sublattices. This results in a softening of the in-plane and a stiffening of the out-of-plane phonon modes. Nevertheless, hydrogenated epitaxial silicene retains a two-dimensional nature and hence can be considered as epitaxial silicane. The level of hydrogenation can be determined by the intensity ratio of the Raman modes with different symmetries. © 2017 American Physical Society.
      Keywords
      Chemisorption
      2-dimensional systems
      Density functional theory
      Raman spectroscopy
      Permalink
      http://hdl.handle.net/11693/37133
      Published Version (Please cite this version)
      http://dx.doi.org/10.1103/PhysRevB.96.235423
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